ACCESSION: MSBNK-NaToxAq-NA001956
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 11
CH$NAME: Citrinin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H14O5
CH$EXACT_MASS: 250.0841
CH$SMILES: C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C
CH$IUPAC: InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1
CH$LINK: INCHIKEY
CQIUKKVOEOPUDV-IYSWYEEDSA-N
CH$LINK: COMPTOX
DTXSID8020333
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 125 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.916 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.0913
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0914
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-00kf-7900000000-f4eab96a261a4563800a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -3.41
65.0385 C5H5+ 1 65.0386 -0.43
67.0179 C4H3O+ 1 67.0178 0.71
67.0542 C5H7+ 1 67.0542 -0.79
68.9971 C3HO2+ 1 68.9971 -0.45
69.0332 C4H5O+ 1 69.0335 -3.78
75.0228 C6H3+ 1 75.0229 -2.1
77.0386 C6H5+ 1 77.0386 -0.26
78.0464 C6H6+ 1 78.0464 -0.51
79.0178 C5H3O+ 1 79.0178 -0.26
79.0542 C6H7+ 1 79.0542 -0.27
81.0698 C6H9+ 1 81.0699 -0.67
89.0385 C7H5+ 1 89.0386 -0.7
91.0542 C7H7+ 1 91.0542 -0.58
92.062 C7H8+ 1 92.0621 -0.34
93.0337 C6H5O+ 1 93.0335 1.85
93.0697 C7H9+ 1 93.0699 -1.44
94.0412 C6H6O+ 1 94.0413 -0.77
95.0491 C6H7O+ 1 95.0491 -0.37
95.0854 C7H11+ 1 95.0855 -1.18
101.0386 C8H5+ 1 101.0386 -0.26
102.0463 C8H6+ 1 102.0464 -1.37
103.0542 C8H7+ 1 103.0542 -0.46
104.0621 C8H8+ 1 104.0621 0.28
105.0334 C7H5O+ 1 105.0335 -0.49
105.0698 C8H9+ 1 105.0699 -0.72
106.0412 C7H6O+ 1 106.0413 -0.98
106.0782 C8H10+ 1 106.0777 4.98
107.0127 C6H3O2+ 1 107.0128 -0.59
107.0491 C7H7O+ 1 107.0491 -0.46
107.0854 C8H11+ 1 107.0855 -1.61
109.0648 C7H9O+ 1 109.0648 0.2
115.0542 C9H7+ 1 115.0542 -0.48
116.062 C9H8+ 1 116.0621 -0.55
117.0698 C9H9+ 1 117.0699 -0.55
119.0491 C8H7O+ 1 119.0491 -0.35
119.0855 C9H11+ 1 119.0855 -0.43
120.0569 C8H8O+ 1 120.057 -0.36
121.0649 C8H9O+ 1 121.0648 1.15
122.0725 C8H10O+ 1 122.0726 -1.05
127.054 C10H7+ 1 127.0542 -1.94
128.062 C10H8+ 1 128.0621 -0.45
129.0335 C9H5O+ 1 129.0335 -0.28
129.0699 C10H9+ 1 129.0699 0.25
131.0491 C9H7O+ 1 131.0491 -0.53
131.0853 C10H11+ 1 131.0855 -1.41
132.057 C9H8O+ 1 132.057 0.27
133.0288 C8H5O2+ 1 133.0284 2.62
133.0647 C9H9O+ 1 133.0648 -0.66
135.0442 C8H7O2+ 1 135.0441 1.22
141.0697 C11H9+ 1 141.0699 -1.42
144.0569 C10H8O+ 1 144.057 -0.72
145.0286 C9H5O2+ 1 145.0284 1.44
145.0649 C10H9O+ 1 145.0648 0.54
147.044 C9H7O2+ 1 147.0441 -0.45
147.0806 C10H11O+ 1 147.0804 0.84
148.0517 C9H8O2+ 1 148.0519 -1.07
157.0285 C10H5O2+ 1 157.0284 0.53
157.0647 C11H9O+ 1 157.0648 -0.31
159.0803 C11H11O+ 1 159.0804 -1.15
161.0596 C10H9O2+ 1 161.0597 -0.6
162.0678 C10H10O2+ 1 162.0675 1.38
175.0388 C10H7O3+ 1 175.039 -0.81
185.0232 C11H5O3+ 1 185.0233 -0.55
203.0337 C11H7O4+ 1 203.0339 -0.96
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
51.0228 3310.9 6
65.0385 35451.8 69
67.0179 5842 11
67.0542 35008.8 69
68.9971 21504.6 42
69.0332 3118.8 6
75.0228 3965.1 7
77.0386 133551.7 263
78.0464 19383.8 38
79.0178 46950.4 92
79.0542 82429.1 162
81.0698 8077.6 15
89.0385 14321.5 28
91.0542 506734.9 999
92.062 10108.3 19
93.0337 6539.5 12
93.0697 23234.3 45
94.0412 5534.3 10
95.0491 22017.9 43
95.0854 18843.6 37
101.0386 11755.2 23
102.0463 17010.4 33
103.0542 55524.8 109
104.0621 18074.7 35
105.0334 22788 44
105.0698 81065.3 159
106.0412 6224.9 12
106.0782 3850 7
107.0127 12760.6 25
107.0491 55043.9 108
107.0854 15712.2 30
109.0648 3298.2 6
115.0542 251380.7 495
116.062 119478 235
117.0698 31637.3 62
119.0491 76767.3 151
119.0855 27219.6 53
120.0569 22883.3 45
121.0649 9607.3 18
122.0725 4957.8 9
127.054 3818.5 7
128.062 48182.7 94
129.0335 15739 31
129.0699 22005 43
131.0491 15395.6 30
131.0853 11397.4 22
132.057 12555.9 24
133.0288 3082.8 6
133.0647 38307.3 75
135.0442 8000.5 15
141.0697 13415 26
144.0569 26444.1 52
145.0286 3716.3 7
145.0649 12199.9 24
147.044 51404.6 101
147.0806 2721.4 5
148.0517 13494.1 26
157.0285 4502.7 8
157.0647 4719.2 9
159.0803 3575.1 7
161.0596 22963 45
162.0678 6454.3 12
175.0388 30802.5 60
185.0232 16892.9 33
203.0337 18686.8 36
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